[(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C22H23ClN4O6S2 — CID 118638947

IUPAC[(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(COc3ccccc3Cl)cs2)C[C@@H]1O
InChIInChI=1S/C22H23ClN4O6S2/c23-17-3-1-2-4-19(17)32-9-13-5-20(34-11-13)21(29)16-8-25-12-26-22(16)27-15-6-14(18(28)7-15)10-33-35(24,30)31/h1-5,8,11-12,14-15,18,28H,6-7,9-10H2,(H2,24,30,31)(H,25,26,27)/t14-,15-,18+/m1/s1
InChIKeyKEMPAPGBCNOJKB-RKVPGOIHSA-N
MW539.04 g/mol
LogP2.77
Rot. Bonds10

About [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118638947) has the molecular formula C22H23ClN4O6S2 and a molecular weight of 539.04 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118638947
Molecular FormulaC22H23ClN4O6S2
Molecular Weight539.04 g/mol
Exact Mass538.07
IUPAC Name[(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(COc3ccccc3Cl)cs2)C[C@@H]1O
InChIInChI=1S/C22H23ClN4O6S2/c23-17-3-1-2-4-19(17)32-9-13-5-20(34-11-13)21(29)16-8-25-12-26-22(16)27-15-6-14(18(28)7-15)10-33-35(24,30)31/h1-5,8,11-12,14-15,18,28H,6-7,9-10H2,(H2,24,30,31)(H,25,26,27)/t14-,15-,18+/m1/s1
InChIKeyKEMPAPGBCNOJKB-RKVPGOIHSA-N
XLogP2.77
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(1R,2S,4R)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639231
[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 153016503
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 161039721
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628535
[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639315
[(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 157474277
[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628779
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-hydroxy-(2-methoxyphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628858
[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628973
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1S,2S,4S)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate;[4-[(3-bromophenyl)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane;sulfamoyl chloride
CID 162160467
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647693

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118638947) is [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(COc3ccccc3Cl)cs2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is KEMPAPGBCNOJKB-RKVPGOIHSA-N. The full InChI is InChI=1S/C22H23ClN4O6S2/c23-17-3-1-2-4-19(17)32-9-13-5-20(34-11-13)21(29)16-8-25-12-26-22(16)27-15-6-14(18(28)7-15)10-33-35(24,30)31/h1-5,8,11-12,14-15,18,28H,6-7,9-10H2,(H2,24,30,31)(H,25,26,27)/t14-,15-,18+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 539.04 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118638947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).